4-fluoro-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 700512
• 分子式: C19H23FN4OS
• 平均质量: 374.4755232
• 单一同位素质量: 374.1576606
• SMILES: c1(ncc(CN2CC(CNC(=O)c3ccc(cc3)F)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4OS/c1-26-19-22-10-15(11-23-19)13-24-8-2-3-14(12-24)9-21-18(25)16-4-6-17(20)7-5-16/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3,(H,21,25)
• InChIKey: RVOHGBDAIOBTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 4-fluoro-N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9702307
• LogD (pH = 7.4): 2.5454254
• Log P: 2.8271937
• 摩尔折射率: 104.4016 cm^3
• 极化性: 39.233513 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5